2-{[(4-methyl-1H-imidazol-5-yl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol

• ChemBase编号: 501606
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(c(nc[nH]1)C)CN(Cc1cnccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1[nH]cnc1C)Cc1cccnc1)CO
• InChI: InChI=1S/C15H22N4O/c1-3-14(10-20)19(8-13-5-4-6-16-7-13)9-15-12(2)17-11-18-15/h4-7,11,14,20H,3,8-10H2,1-2H3,(H,17,18)
• InChIKey: DZVAEQNXWLMPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-methyl-1H-imidazol-5-yl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[(5-methyl-3H-imidazol-4-yl)methyl](pyridin-3-ylmethyl)amino}butan-1-ol
• 别名: 2-[[(4-methyl-1H-imidazol-5-yl)methyl](pyridin-3-ylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 14.018607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5023007
• LogD (pH = 7.4): 0.19186927
• Log P: 0.60333997
• 摩尔折射率: 79.7153 cm^3
• 极化性: 30.791672 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: 0.56
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7